unstable but might run ...

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index b52d51d..82ae543 100644 (file)
--- a/moldyn.c
+++ b/moldyn.c
@@ -79,6 +79,52 @@ static char *pse_col[]={
        "Ar",
 };
 
+/*
+static double pse_mass[]={
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       M_C,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       M_SI,
+       0,
+       0,
+       0,
+       0,
+};
+
+static double pse_lc[]={
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       LC_C,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       0,
+       LC_SI,
+       0,
+       0,
+       0,
+       0,
+};
+*/
+
 /*
  * the moldyn functions
  */
@@ -156,6 +202,38 @@ int set_pressure(t_moldyn *moldyn,double p_ref) {
        return 0;
 }
 
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
+
+       moldyn->pt_scale&=(~(P_SCALE_MASK));
+       moldyn->pt_scale|=ptype;
+       moldyn->p_tc=ptc;
+
+       printf("[moldyn] p/t scaling:\n");
+
+       printf("  p: %s",ptype?"yes":"no ");
+       if(ptype)
+               printf(" | type: %02x | factor: %f",ptype,ptc);
+       printf("\n");
+
+       return 0;
+}
+
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
+
+       moldyn->pt_scale&=(~(T_SCALE_MASK));
+       moldyn->pt_scale|=ttype;
+       moldyn->t_tc=ttc;
+
+       printf("[moldyn] p/t scaling:\n");
+
+       printf("  t: %s",ttype?"yes":"no ");
+       if(ttype)
+               printf(" | type: %02x | factor: %f",ttype,ttc);
+       printf("\n");
+
+       return 0;
+}
+
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc) {
 
        moldyn->pt_scale=(ptype|ttype);
@@ -496,6 +574,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        t_3dvec orig;
        void *ptr;
        t_atom *atom;
+       char name[16];
 
        new=a*b*c;
        count=moldyn->count;
@@ -530,18 +609,21 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                case CUBIC:
                        set_nn_dist(moldyn,lc);
                        ret=cubic_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"cubic");
                        break;
                case FCC:
                        if(!origin)
                                v3_scale(&orig,&orig,0.5);
                        set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
                        ret=fcc_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"fcc");
                        break;
                case DIAMOND:
                        if(!origin)
                                v3_scale(&orig,&orig,0.25);
                        set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
                        ret=diamond_init(a,b,c,lc,atom,&orig);
+                       strcpy(name,"diamond");
                        break;
                default:
                        printf("unknown lattice type (%02x)\n",type);
@@ -558,7 +640,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
        }
 
        moldyn->count+=new;
-       printf("[moldyn] created lattice with %d atoms\n",new);
+       printf("[moldyn] created %s lattice with %d atoms\n",name,new);
 
        for(ret=0;ret<new;ret++) {
                atom[ret].element=element;
@@ -1625,7 +1707,11 @@ int moldyn_integrate(t_moldyn *moldyn) {
                temperature_calc(moldyn);
                virial_sum(moldyn);
                pressure_calc(moldyn);
-               //thermodynamic_pressure_calc(moldyn);
+               /*
+               thermodynamic_pressure_calc(moldyn);
+               printf("\n\nDEBUG: numeric pressure calc: %f\n\n",
+                      moldyn->tp/BAR);
+               */
 
                /* calculate fluctuations + averages */
                average_and_fluctuation_calc(moldyn);
@@ -2336,9 +2422,6 @@ int process_2b_bonds(t_moldyn *moldyn,void *data,
        t_list *this;
 
        lc=&(moldyn->lc);
-
-       link_cell_init(moldyn,VERBOSE);
-
        itom=moldyn->atom;
        
        for(i=0;i<moldyn->count;i++) {